5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile

C18H15BrN4O2S — CID 133451277

IUPAC5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C18H15BrN4O2S/c19-16-5-6-17(15(11-16)13-21)22-7-9-23(10-8-22)26(24,25)18-4-2-1-3-14(18)12-20/h1-6,11H,7-10H2
InChIKeyGZWBYTHWGSWAAM-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.70
Rot. Bonds3

About 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile

5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 133451277) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID133451277
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC Name5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C18H15BrN4O2S/c19-16-5-6-17(15(11-16)13-21)22-7-9-23(10-8-22)26(24,25)18-4-2-1-3-14(18)12-20/h1-6,11H,7-10H2
InChIKeyGZWBYTHWGSWAAM-UHFFFAOYSA-N
XLogP2.70
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
CID 133451292
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
5-bromo-2-piperazin-1-ylsulfonylbenzonitrile
CID 164863865
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110641009
2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 55648413
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 133451277) is 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is GZWBYTHWGSWAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c19-16-5-6-17(15(11-16)13-21)22-7-9-23(10-8-22)26(24,25)18-4-2-1-3-14(18)12-20/h1-6,11H,7-10H2.
What are the key properties of 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile?
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 431.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 133451277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).